(2R)-2-[2-(5-bromo-1H-indol-1-yl)acetamido]-2-phenylacetic acid

• ChemBase ID: 221901
• Molecular Formular: C18H15BrN2O3
• Molecular Mass: 387.2273
• Monoisotopic Mass: 386.02660435
• SMILES: n1(c2c(cc1)cc(cc2)Br)CC(=O)N[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: O=C(Cn1ccc2c1ccc(c2)Br)N[C@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H15BrN2O3/c19-14-6-7-15-13(10-14)8-9-21(15)11-16(22)20-17(18(23)24)12-4-2-1-3-5-12/h1-10,17H,11H2,(H,20,22)(H,23,24)/t17-/m1/s1
• InChIKey: JDWJDCLCLMBDPQ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[2-(5-bromo-1H-indol-1-yl)acetamido]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[2-(5-bromoindol-1-yl)acetamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164277811
• PubChem CID: 29148544

CALCULATED PROPERTIES

• Acid pKa: 3.854042
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7235459
• LogD (pH = 7.4): 0.13683197
• Log P: 3.373566
• Molar Refractivity: 92.91 cm^3
• Polarizability: 36.92941 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds